Structure database (LMSD)

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LM IDLMFA01090152
Common Name2,5-Dichloro-4-oxohex-2-enedioate
Systematic Name(E)-2,5-dichloro-4-oxo-hex-2-enedioic acid
SynonymsAC1NQZLN; C12835; (E)-2,5-dichloro-4-oxohex-2-enedioic acid
Exact Mass
225.9436 (neutral)    Calculate m/z:
FormulaC6H4Cl2O5
CategoryFatty Acyls [FA]
Main ClassFatty Acids and Conjugates [FA01]
Sub ClassHalogenated fatty acids [FA0109]
Alternative ClassesUnsaturated fatty acids[FA0103], Oxo fatty acids[FA0106]
PubChem CID5282172
KEGG IDC12835
HMDB IDHMDB0060363
InChIKeyPLPVRWUZGSFJJB-OWOJBTEDSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C6H4Cl2O5/c7-2(5(10)11)1-3(9)4(8)6(12)13/h1,4H,(H,10,11)(H,12,13)/b2-1+
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SMILES
ClC(C(=O)O)C(/C=C(\C(=O)O)/Cl)=O
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms13Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
176.17Topological Polar
Surface Area
91.67Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
5
 logP0.74Molar
Refractivity
44.37